Tetrahedral structure or chains for liquid water

A tetrahedral entropy for water.

We introduce the space-dependent correlation function C (Q)(r) and time-dependent autocorrelation function C (Q)(t) of the local tetrahedral order parameter Q identical with Q(r,t). By using computer simulations of 512 waterlike particles interacting through the transferable interaction potential with five points (TIP5 potential), we investigate C (Q)(r) in a broad region of the phase diagram. ...

The Structure of Liquid Water

Recent experimental and theoretical applications of x-ray spectroscopies to liquid water shed new light on the hydrogen bonding network. The interpretation of the x-ray data questions the established understanding of liquid water. Two new system experts have joined the NSC forces. The structure of the first coordination shell in liquid water. Illustration by Hirohito Ogasaware. The construction...

Liquid water: The helical perspective of structure

Ab initio Electronic Structure of Liquid Water.

Self-consistent GW calculations with efficient vertex corrections are employed to determine the electronic structure of liquid water. Nuclear quantum effects are taken into account through ab initio path-integral molecular dynamics simulations. We reveal a sizable band-gap renormalization of up to 0.7 eV due to hydrogen-bond quantum fluctuations. Our calculations lead to a band gap of 8.9 eV, i...

uid–liquid transition in a tetrahedral fluid

For a model known to exhibit liquid–liquid transitions, we examine how varying the bond orientational flexibility affects the stability of the liquid–liquid transition relative to that of the crystal phases. For very rigidly oriented bonds, the crystal is favored over all amorphous phase transitions. We find that increasing the bond flexibility decreases both the critical temperature Tc for liq...